N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine

C12H21NO3S — CID 167892239

IUPACN-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine
SMILESC[C@@H]1CS(=O)(=O)C[C@@H]1NC1COC2(CCC2)C1
InChIInChI=1S/C12H21NO3S/c1-9-7-17(14,15)8-11(9)13-10-5-12(16-6-10)3-2-4-12/h9-11,13H,2-8H2,1H3/t9-,10?,11+/m1/s1
InChIKeyMEBBVZWSHXIHTC-FBKFWFMHSA-N
MW259.37 g/mol
LogP0.72
Rot. Bonds2

About N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine

N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine (PubChem CID 167892239) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine
PubChem CID167892239
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine
SMILESC[C@@H]1CS(=O)(=O)C[C@@H]1NC1COC2(CCC2)C1
InChIInChI=1S/C12H21NO3S/c1-9-7-17(14,15)8-11(9)13-10-5-12(16-6-10)3-2-4-12/h9-11,13H,2-8H2,1H3/t9-,10?,11+/m1/s1
InChIKeyMEBBVZWSHXIHTC-FBKFWFMHSA-N
XLogP0.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-4-methyl-N-(3-methylcyclobutyl)-1,1-dioxothiolan-3-amine
CID 131002770
N-(1,1-dioxothian-4-yl)-1-oxaspiro[5.5]undecan-4-amine
CID 79895341
N-(2,3-dimethylcyclohexyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79897645
2-(1,1-dioxothiolan-3-yl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanol
CID 105112720
1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 115336779
2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 105170225
3-(cyclopropylamino)-1-oxa-8-azaspiro[4.5]decane-8-carbaldehyde
CID 146475839
N-(2-methylcyclohexyl)-1,1-dioxothiolan-3-amine
CID 16784113
8-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-methylcyclopropyl]-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 166654998
N-(1-methylcyclopentyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895072
N-(oxan-3-yl)-5-oxaspiro[3.5]nonan-8-amine
CID 79903513
N-(2-ethylcyclopropyl)-1-oxaspiro[5.5]undecan-4-amine
CID 114108180

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine?
The IUPAC name of N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine (CID 167892239) is N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine.
What is the SMILES notation for N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine?
The canonical SMILES for N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine is C[C@@H]1CS(=O)(=O)C[C@@H]1NC1COC2(CCC2)C1.
What is the InChIKey of N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine?
The InChIKey is MEBBVZWSHXIHTC-FBKFWFMHSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9-7-17(14,15)8-11(9)13-10-5-12(16-6-10)3-2-4-12/h9-11,13H,2-8H2,1H3/t9-,10?,11+/m1/s1.
What are the key properties of N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine?
N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine has a molecular weight of 259.37 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-5-oxaspiro[3.4]octan-7-amine is sourced from PubChem (CID 167892239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).